Information card for entry 7055743

Structure parameters

• Formula: C21 H15 N3 O
• Calculated formula: C21 H15 N3 O
• SMILES: Oc1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1
• Title of publication: A water-soluble Pd(ii) complex with a terpyridine ligand: experimental and molecular modeling studies of the interaction with DNA and BSA; and in vitro cytotoxicity investigations against five human cancer cell lines
• Authors of publication: Darabi, Farivash; Hadadzadeh, Hassan; Simpson, Jim; Shahpiri, Azar
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9081
• a: 4.791 ± 0.001 Å
• b: 16.125 ± 0.004 Å
• c: 20.85 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2174
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No